Computational study of the dielectric properties of [La,Sc]2O3 solid solutions

Details Computational study of the dielectric properties of [La,Sc]2O3 solid solutions Computational study of the dielectric properties of [La,Sc]2O3 solid solutions

2010-02-05

arxiv.org/abs/1002.1215v1

J. Appl. Phys. 107, 074104 (2010)

Physics

Condensed Matter

Materials Science

4 pages, 3 figures

Scientific paper

10.1063/1.3360935

First-principles calculations were used to compute the dielectric permittivities of hypothetical [La,Sc]2O3 solid solutions in the cubic (bixbyite) and hexagonal La2O3 phases. Dielectric enhancement is predicted at small Sc concentrations due to the rattling ion effect. Similar calculations for a model amorphous La2O3 structure show little change in permittivity when a small amount of Sc is substituted for La. In this case, the local environment around the Sc changes in a way that compensates for the rattling ion effect.

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